Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for C2H6+ (ethane cation)

2009091E

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -79.3381239     -79.7567936     0.4186697     0.0000000 79.7567936
cm-1   13370.5     15748.6     -2378.1      
eV -2158.900 1.658 -2157.242 -2170.293 1.953 -2168.340 11.393 -0.295 11.098 0.000 2170.293
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).